[(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate

C27H50O8 — CID 18650864

IUPAC[(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate
SMILESCCCCCCCCCC(=O)OC[C@H]1OC(OC)[C@H](OC(=O)CCCCCCCCC)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H50O8/c1-4-6-8-10-12-14-16-18-22(28)33-20-21-24(30)25(31)26(27(32-3)34-21)35-23(29)19-17-15-13-11-9-7-5-2/h21,24-27,30-31H,4-20H2,1-3H3/t21-,24-,25+,26-,27?/m1/s1
InChIKeyZVWFWMZDFFXITC-WMWUUTHASA-N
MW502.69 g/mol
LogP4.82
Rot. Bonds20

About [(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate

[(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate (PubChem CID 18650864) has the molecular formula C27H50O8 and a molecular weight of 502.69 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate
PubChem CID18650864
Molecular FormulaC27H50O8
Molecular Weight502.69 g/mol
Exact Mass502.35
IUPAC Name[(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate
SMILESCCCCCCCCCC(=O)OC[C@H]1OC(OC)[C@H](OC(=O)CCCCCCCCC)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H50O8/c1-4-6-8-10-12-14-16-18-22(28)33-20-21-24(30)25(31)26(27(32-3)34-21)35-23(29)19-17-15-13-11-9-7-5-2/h21,24-27,30-31H,4-20H2,1-3H3/t21-,24-,25+,26-,27?/m1/s1
InChIKeyZVWFWMZDFFXITC-WMWUUTHASA-N
XLogP4.82
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.69
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate
CID 177385970
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate
CID 73415942
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl octadecanoate
CID 11070574
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate
CID 101017010
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 10860995
[(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate
CID 2795279
[(2R,3S,4S,5R)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl decanoate
CID 67843310
[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl tetradecanoate
CID 118561897
[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octanoate
CID 101360009
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dodecanoate
CID 10193765
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-4-octadecanoyloxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl octadecanoate
CID 91666360
[(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate
CID 54277734

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate?
The IUPAC name of [(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate (CID 18650864) is [(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate?
The canonical SMILES for [(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate is CCCCCCCCCC(=O)OC[C@H]1OC(OC)[C@H](OC(=O)CCCCCCCCC)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate?
The InChIKey is ZVWFWMZDFFXITC-WMWUUTHASA-N. The full InChI is InChI=1S/C27H50O8/c1-4-6-8-10-12-14-16-18-22(28)33-20-21-24(30)25(31)26(27(32-3)34-21)35-23(29)19-17-15-13-11-9-7-5-2/h21,24-27,30-31H,4-20H2,1-3H3/t21-,24-,25+,26-,27?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate?
[(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate has a molecular weight of 502.69 g/mol, XLogP of 4.82, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate is sourced from PubChem (CID 18650864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).